2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol

C20H20F3N5O — CID 166518684

IUPAC2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1
InChIInChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-15-5-2-8-24-17(15)18(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeySZMIGDNVDMGHAE-CYBMUJFWSA-N
MW403.41 g/mol
LogP3.92
Rot. Bonds3

About 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol

2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol (PubChem CID 166518684) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
PubChem CID166518684
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1
InChIInChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-15-5-2-8-24-17(15)18(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeySZMIGDNVDMGHAE-CYBMUJFWSA-N
XLogP3.92
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
US11208399, Example 43
CID 155284538
US11208399, Example 46
CID 155284711
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
US11208399, Example 28
CID 155284545
5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]pyridin-3-ol
CID 166151232
2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 166518686
2-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 166518688
2-(6-Amino-5-(4-(pyridin-
CID 137029368

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol (CID 166518684) is 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1.
What is the InChIKey of 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SZMIGDNVDMGHAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-15-5-2-8-24-17(15)18(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol has a molecular weight of 403.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166518684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).